(2R,3R)-1'-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 678150
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1c3c(non3)ccc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccc2c1non2)C
• InChI: InChI=1S/C22H26N4O2/c1-25(2)20-16-7-3-4-8-17(16)22(21(20)27)10-12-26(13-11-22)14-15-6-5-9-18-19(15)24-28-23-18/h3-9,20-21,27H,10-14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: GTPHGQYXDILUMO-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.489026
• LogD (pH = 7.4): -0.147145
• Log P: 2.4445364
• 摩尔折射率: 109.627 cm^3
• 极化性: 43.117874 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.36
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3